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(1R,5S)-9-(10-((5-(dimethylamino)naphthalen-1-yl)sulfonyl)decyl)-9-azabicyclo[3.3.1]nonan-3-yl (2-methoxy-5-methylphenyl)carbamate ID: ALA5275443
Max Phase: Preclinical
Molecular Formula: C39H55N3O5S
Molecular Weight: 677.95
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCCCCCCCCCS(=O)(=O)c1cccc2c(N(C)C)cccc12
Standard InChI: InChI=1S/C39H55N3O5S/c1-29-22-23-37(46-4)35(26-29)40-39(43)47-32-27-30-16-13-17-31(28-32)42(30)24-11-9-7-5-6-8-10-12-25-48(44,45)38-21-15-18-33-34(38)19-14-20-36(33)41(2)3/h14-15,18-23,26,30-32H,5-13,16-17,24-25,27-28H2,1-4H3,(H,40,43)
Standard InChI Key: NFAICZMVPYUPBT-UHFFFAOYSA-N
Molfile:
RDKit 2D
48 52 0 0 0 0 0 0 0 0999 V2000
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-6.0949 -1.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5215 -1.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2371 -1.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 -1.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 -1.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 -1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3363 0.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3781 1.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 2.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 2.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 2.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2360 1.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2360 0.5148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 -0.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8069 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9504 0.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4391 0.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0225 -0.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3770 0.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3770 -0.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 -1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9504 -0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6664 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3791 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0926 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8070 0.1027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5215 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8070 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
1 6 1 0
5 7 1 0
7 8 1 0
4 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
13 12 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 12 1 0
16 18 1 0
18 19 1 0
20 19 1 0
14 20 1 0
15 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
10 32 2 0
2 33 1 0
31 34 1 0
31 35 2 0
31 36 2 0
37 34 2 0
38 37 1 0
39 38 2 0
40 39 1 0
41 40 2 0
34 41 1 0
37 42 1 0
43 42 2 0
44 43 1 0
45 44 2 0
38 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 677.95Molecular Weight (Monoisotopic): 677.3862AlogP: 8.75#Rotatable Bonds: 16Polar Surface Area: 88.18Molecular Species: BASEHBA: 7HBD: 1#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.27CX Basic pKa: 8.73CX LogP: 8.32CX LogD: 6.97Aromatic Rings: 3Heavy Atoms: 48QED Weighted: 0.15Np Likeness Score: -0.78
References 1. Abatematteo FS, Majellaro M, Montsch B, Prieto-Díaz R, Niso M, Contino M, Stefanachi A, Riganti C, Mangiatordi GF, Delre P, Heffeter P, Sotelo E, Abate C.. (2023) Development of Fluorescent 4-[4-(3H -Spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl]indolyl Derivatives as High-Affinity Probes to Enable the Study of σ Receptors via Fluorescence-Based Techniques., 66 (6): [PMID:36919956 ] [10.1021/acs.jmedchem.2c01227 ]